5-butyl-1-(2-methoxyphenyl)-4-(4-methylpyrimidine-5-carbonyl)piperazin-2-one

• ChemBase编号: 728550
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2c(ncnc2)C)CC(=O)N(CC1CCCC)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1cncnc1C)c1ccccc1OC
• InChI: InChI=1S/C21H26N4O3/c1-4-5-8-16-12-25(18-9-6-7-10-19(18)28-3)20(26)13-24(16)21(27)17-11-22-14-23-15(17)2/h6-7,9-11,14,16H,4-5,8,12-13H2,1-3H3
• InChIKey: AQVQINZRLJWMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(2-methoxyphenyl)-4-(4-methylpyrimidine-5-carbonyl)piperazin-2-one
• IUPAC传统名: 5-butyl-1-(2-methoxyphenyl)-4-(4-methylpyrimidine-5-carbonyl)piperazin-2-one
• 别名: 5-butyl-1-(2-methoxyphenyl)-4-[(4-methyl-5-pyrimidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.233257
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7544658
• LogD (pH = 7.4): 1.7544875
• Log P: 1.7544879
• 摩尔折射率: 106.3024 cm^3
• 极化性: 40.468456 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6